2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide

C22H17BrClF3N4O4 — CID 19532816

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide (PubChem CID 19532816) has the molecular formula C22H17BrClF3N4O4 and a molecular weight of 573.75 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19532816
• Molecular Formula: C22H17BrClF3N4O4
• Molecular Weight: 573.75 g/mol
• Exact Mass: 572.01
• IUPAC Name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
• SMILES: CC(C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)n1nc(C(F)(F)F)c(Br)c1C1CC1
• InChI: InChI=1S/C22H17BrClF3N4O4/c1-11(30-19(12-2-3-12)18(23)20(29-30)22(25,26)27)21(32)28-14-8-15(31(33)34)10-17(9-14)35-16-6-4-13(24)5-7-16/h4-12H,2-3H2,1H3,(H,28,32)
• InChIKey: GSGBMANTCUNVAG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide (CID 19532816) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide.

What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide?

The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide is CC(C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)n1nc(C(F)(F)F)c(Br)c1C1CC1.

What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide?

The InChIKey is GSGBMANTCUNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF3N4O4/c1-11(30-19(12-2-3-12)18(23)20(29-30)22(25,26)27)21(32)28-14-8-15(31(33)34)10-17(9-14)35-16-6-4-13(24)5-7-16/h4-12H,2-3H2,1H3,(H,28,32).

What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide?

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide has a molecular weight of 573.75 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19532816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).